N-(4-fluorophenyl)-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide

C22H22FN7O2S — CID 56848947

IUPACN-(4-fluorophenyl)-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide
SMILESCN(c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C22H22FN7O2S/c1-29(17-9-11-30(13-17)22-19-8-10-24-21(19)26-14-27-22)20-7-6-18(12-25-20)33(31,32)28-16-4-2-15(23)3-5-16/h2-8,10,12,14,17,28H,9,11,13H2,1H3,(H,24,26,27)/t17-/m1/s1
InChIKeyAVYDXMMUJJDFGI-QGZVFWFLSA-N
MW467.53 g/mol
LogP3.01
Rot. Bonds6

About N-(4-fluorophenyl)-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide

N-(4-fluorophenyl)-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide (PubChem CID 56848947) has the molecular formula C22H22FN7O2S and a molecular weight of 467.53 g/mol. Its IUPAC name is N-(4-fluorophenyl)-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide
PubChem CID56848947
Molecular FormulaC22H22FN7O2S
Molecular Weight467.53 g/mol
Exact Mass467.15
IUPAC NameN-(4-fluorophenyl)-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide
SMILESCN(c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C22H22FN7O2S/c1-29(17-9-11-30(13-17)22-19-8-10-24-21(19)26-14-27-22)20-7-6-18(12-25-20)33(31,32)28-16-4-2-15(23)3-5-16/h2-8,10,12,14,17,28H,9,11,13H2,1H3,(H,24,26,27)/t17-/m1/s1
InChIKeyAVYDXMMUJJDFGI-QGZVFWFLSA-N
XLogP3.01
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide?
The IUPAC name of N-(4-fluorophenyl)-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide (CID 56848947) is N-(4-fluorophenyl)-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide.
What is the SMILES notation for N-(4-fluorophenyl)-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide?
The canonical SMILES for N-(4-fluorophenyl)-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide is CN(c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1.
What is the InChIKey of N-(4-fluorophenyl)-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide?
The InChIKey is AVYDXMMUJJDFGI-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H22FN7O2S/c1-29(17-9-11-30(13-17)22-19-8-10-24-21(19)26-14-27-22)20-7-6-18(12-25-20)33(31,32)28-16-4-2-15(23)3-5-16/h2-8,10,12,14,17,28H,9,11,13H2,1H3,(H,24,26,27)/t17-/m1/s1.
What are the key properties of N-(4-fluorophenyl)-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide?
N-(4-fluorophenyl)-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide has a molecular weight of 467.53 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide is sourced from PubChem (CID 56848947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).